# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cophenca_etgly_100k_c2c_abs
_database_code_depnum_ccdc_archive 'CCDC 2493719'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-07-01T13:10:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H14 Cl2 Co N4 O4, C2 H6 O2'
_chemical_formula_sum            'C32 H22 Cl2 Co N4 O6'
_chemical_formula_weight         688.37

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.4721(4)
_cell_length_b                   14.9085(4)
_cell_length_c                   16.3578(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.904(3)
_cell_angle_gamma                90
_cell_volume                     2822.00(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5813
_cell_measurement_theta_min      4.827
_cell_measurement_theta_max      76.928
_cell_measurement_temperature    100(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.049
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    6.986
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            9613
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_theta_min         4.838
_diffrn_reflns_theta_max         79.481
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             2938
_reflns_number_gt                2550
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2052
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_number_reflns         2938
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1316P)²+6.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5 0.67302(6) 0.75 0.0350(3) Uani d 1 . . Co
Cl1 0.23327(8) 0.40877(7) 0.62753(6) 0.0408(3) Uani d 1 . . Cl
O1 0.3929(2) 0.5651(2) 0.69176(18) 0.0379(6) Uani d 1 . . O
O2 0.3851(3) 0.2511(2) 0.7067(2) 0.0501(8) Uani d 1 . . O
N1 0.3871(3) 0.7692(2) 0.6637(2) 0.0401(8) Uani d 1 . . N
N2 0.5653(3) 0.6792(2) 0.6482(2) 0.0369(7) Uani d 1 . . N
C1 0.4365(3) 0.4885(3) 0.7180(2) 0.0331(8) Uani d 1 . . C
C2 0.3793(3) 0.4084(3) 0.6953(2) 0.0347(8) Uani d 1 . . C
C3 0.4340(4) 0.3245(3) 0.7231(3) 0.0378(9) Uani d 1 . . C
C4 0.2978(5) 0.8115(3) 0.6712(3) 0.0488(11) Uani d 1 . . C
H4 0.279855 0.800165 0.721776 0.059 Uiso calc 1 . . H
C5 0.2284(5) 0.8723(4) 0.6079(3) 0.0524(11) Uani d 1 . . C
H5 0.165689 0.901866 0.616168 0.063 Uiso calc 1 . . H
C6 0.2527(5) 0.8885(3) 0.5338(3) 0.0507(11) Uani d 1 . . C
H6 0.206578 0.929115 0.490031 0.061 Uiso calc 1 . . H
C7 0.3465(4) 0.8442(3) 0.5234(3) 0.0418(9) Uani d 1 . . C
C8 0.4112(4) 0.7850(3) 0.5905(3) 0.0389(9) Uani d 1 . . C
C9 0.5060(4) 0.7361(3) 0.5821(3) 0.0371(8) Uani d 1 . . C
C10 0.5333(4) 0.7485(3) 0.5066(3) 0.0389(9) Uani d 1 . . C
C11 0.6262(4) 0.6976(3) 0.5014(3) 0.0420(9) Uani d 1 . . C
H11 0.647768 0.703503 0.451722 0.05 Uiso calc 1 . . H
C12 0.6847(4) 0.6399(3) 0.5677(3) 0.0435(9) Uani d 1 . . C
H12 0.746639 0.604929 0.564476 0.052 Uiso calc 1 . . H
C13 0.6522(4) 0.6329(3) 0.6411(3) 0.0415(9) Uani d 1 . . C
H13 0.694155 0.593232 0.687484 0.05 Uiso calc 1 . . H
C14 0.3773(5) 0.8563(3) 0.4477(3) 0.0482(11) Uani d 1 . . C
H14 0.334597 0.896961 0.402596 0.058 Uiso calc 1 . . H
C15 0.4671(4) 0.8101(3) 0.4402(3) 0.0451(10) Uani d 1 . . C
H15 0.486147 0.819047 0.389742 0.054 Uiso calc 1 . . H
O3 0.3924(7) 0.0706(6) 0.7546(5) 0.137(3) Uani d 1 . . O
H3 0.420141 0.120906 0.750315 0.205 Uiso calc 1 . . H
C16 0.4741(8) 0.0126(4) 0.7825(5) 0.083(2) Uani d 1 . . C
H16A 0.443011 -0.047426 0.787263 0.1 Uiso calc 1 . . H
H16B 0.531079 0.030102 0.840964 0.1 Uiso calc 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_656 2.081(3) ?
Co1 O1 . 2.081(3) ?
Co1 N2 2_656 2.111(3) ?
Co1 N2 . 2.111(4) ?
Co1 N1 . 2.134(4) ?
Co1 N1 2_656 2.134(4) ?
Cl1 C2 . 1.743(4) ?
O1 C1 . 1.268(5) ?
O2 C3 . 1.232(5) ?
N1 C4 . 1.324(6) ?
N1 C8 . 1.359(5) ?
N2 C13 . 1.326(6) ?
N2 C9 . 1.357(5) ?
C1 C2 . 1.369(6) ?
C1 C1 2_656 1.539(7) ?
C2 C3 . 1.417(6) ?
C3 C3 2_656 1.551(8) ?
C4 C5 . 1.405(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.376(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.408(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.404(6) ?
C7 C14 . 1.438(6) ?
C8 C9 . 1.439(6) ?
C9 C10 . 1.409(6) ?
C10 C11 . 1.415(6) ?
C10 C15 . 1.427(6) ?
C11 C12 . 1.363(7) ?
C11 H11 . 0.95 ?
C12 C13 . 1.407(6) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.358(7) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
O3 C16 . 1.283(11) ?
O3 H3 . 0.84 ?
C16 C16 2_656 1.437(13) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 78.71(15) 2_656 . ?
O1 Co1 N2 92.49(13) 2_656 2_656 ?
O1 Co1 N2 91.40(13) . 2_656 ?
O1 Co1 N2 91.40(13) 2_656 . ?
O1 Co1 N2 92.50(13) . . ?
N2 Co1 N2 174.96(19) 2_656 . ?
O1 Co1 N1 167.24(12) 2_656 . ?
O1 Co1 N1 93.70(13) . . ?
N2 Co1 N1 97.99(13) 2_656 . ?
N2 Co1 N1 78.58(14) . . ?
O1 Co1 N1 93.70(13) 2_656 2_656 ?
O1 Co1 N1 167.23(12) . 2_656 ?
N2 Co1 N1 78.58(14) 2_656 2_656 ?
N2 Co1 N1 97.98(14) . 2_656 ?
N1 Co1 N1 95.5(2) . 2_656 ?
C1 O1 Co1 114.9(2) . . ?
C4 N1 C8 118.0(4) . . ?
C4 N1 Co1 128.9(3) . . ?
C8 N1 Co1 113.0(3) . . ?
C13 N2 C9 118.5(4) . . ?
C13 N2 Co1 127.9(3) . . ?
C9 N2 Co1 113.6(3) . . ?
O1 C1 C2 125.4(4) . . ?
O1 C1 C1 115.6(2) . 2_656 ?
C2 C1 C1 119.0(2) . 2_656 ?
C1 C2 C3 122.9(4) . . ?
C1 C2 Cl1 119.0(3) . . ?
C3 C2 Cl1 118.1(3) . . ?
O2 C3 C2 125.1(4) . . ?
O2 C3 C3 117.2(3) . 2_656 ?
C2 C3 C3 117.7(2) . 2_656 ?
N1 C4 C5 123.2(4) . . ?
N1 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 117.5(4) . . ?
C8 C7 C14 119.4(4) . . ?
C6 C7 C14 123.1(4) . . ?
N1 C8 C7 123.1(4) . . ?
N1 C8 C9 117.1(4) . . ?
C7 C8 C9 119.8(4) . . ?
N2 C9 C10 122.8(4) . . ?
N2 C9 C8 117.6(4) . . ?
C10 C9 C8 119.5(4) . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 C15 119.4(4) . . ?
C11 C10 C15 123.6(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 122.7(4) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C7 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C7 C14 H14 119.7 . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C16 O3 H3 109.5 . . ?
O3 C16 C16 104.7(7) . 2_656 ?
O3 C16 H16A 110.8 . . ?
C16 C16 H16A 110.8 2_656 . ?
O3 C16 H16B 110.8 . . ?
C16 C16 H16B 110.8 2_656 . ?
H16A C16 H16B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 173.8(3) . . . . ?
Co1 O1 C1 C1 -4.9(5) . . . 2_656 ?
O1 C1 C2 C3 176.7(4) . . . . ?
C1 C1 C2 C3 -4.7(6) 2_656 . . . ?
O1 C1 C2 Cl1 -2.0(5) . . . . ?
C1 C1 C2 Cl1 176.6(3) 2_656 . . . ?
C1 C2 C3 O2 177.5(4) . . . . ?
Cl1 C2 C3 O2 -3.8(6) . . . . ?
C1 C2 C3 C3 -3.7(7) . . . 2_656 ?
Cl1 C2 C3 C3 175.1(4) . . . 2_656 ?
C8 N1 C4 C5 -0.8(8) . . . . ?
Co1 N1 C4 C5 -178.5(4) . . . . ?
N1 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C14 179.4(5) . . . . ?
C4 N1 C8 C7 0.4(7) . . . . ?
Co1 N1 C8 C7 178.4(3) . . . . ?
C4 N1 C8 C9 -177.9(4) . . . . ?
Co1 N1 C8 C9 0.1(5) . . . . ?
C6 C7 C8 N1 0.0(7) . . . . ?
C14 C7 C8 N1 -179.4(4) . . . . ?
C6 C7 C8 C9 178.3(4) . . . . ?
C14 C7 C8 C9 -1.2(7) . . . . ?
C13 N2 C9 C10 -0.5(6) . . . . ?
Co1 N2 C9 C10 -178.3(3) . . . . ?
C13 N2 C9 C8 179.3(4) . . . . ?
Co1 N2 C9 C8 1.5(5) . . . . ?
N1 C8 C9 N2 -1.1(6) . . . . ?
C7 C8 C9 N2 -179.4(4) . . . . ?
N1 C8 C9 C10 178.7(4) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
N2 C9 C10 C11 0.8(6) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
N2 C9 C10 C15 -179.6(4) . . . . ?
C8 C9 C10 C15 0.6(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C15 C10 C11 C12 -179.8(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C9 N2 C13 C12 -0.4(6) . . . . ?
Co1 N2 C13 C12 177.0(3) . . . . ?
C11 C12 C13 N2 1.0(7) . . . . ?
C8 C7 C14 C15 1.0(7) . . . . ?
C6 C7 C14 C15 -178.4(5) . . . . ?
C7 C14 C15 C10 0.0(8) . . . . ?
C9 C10 C15 C14 -0.8(7) . . . . ?
C11 C10 C15 C14 178.8(5) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cophenca_etoh_100k_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2493720'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-06-30T11:39:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H16 Cl2 Co N4 O4, C2 H6 O'
_chemical_formula_sum            'C32 H22 Cl2 Co N4 O5'
_chemical_formula_weight         672.37

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.50570(10)
_cell_length_b                   14.79390(10)
_cell_length_c                   16.3923(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.6240(10)
_cell_angle_gamma                90
_cell_volume                     2819.27(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15110
_cell_measurement_theta_min      4.835
_cell_measurement_theta_max      79.26
_cell_measurement_temperature    100(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    6.950
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            23581
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         79.955
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             6001
_reflns_number_gt                5673
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1043
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         6001
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+0.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.50999(2) 0.67453(2) 0.74806(2) 0.01375(9) Uani d 1 . . Co
Cl1 0.76161(3) 0.40123(3) 0.87231(2) 0.01909(10) Uani d 1 . . Cl
Cl2 0.23164(3) 0.41506(3) 0.62780(2) 0.01900(10) Uani d 1 . . Cl
O1 0.40011(10) 0.56804(7) 0.68734(7) 0.0166(2) Uani d 1 . . O
O2 0.61297(10) 0.56298(7) 0.80356(7) 0.0172(2) Uani d 1 . . O
O3 0.60145(11) 0.24502(8) 0.79580(8) 0.0234(3) Uani d 1 . . O
O4 0.37278(11) 0.25286(8) 0.70885(8) 0.0240(3) Uani d 1 . . O
N1 0.44383(12) 0.67963(8) 0.84920(9) 0.0158(3) Uani d 1 . . N
N2 0.62634(12) 0.76664(9) 0.83716(8) 0.0164(3) Uani d 1 . . N
N3 0.39973(11) 0.77411(9) 0.66452(8) 0.0164(3) Uani d 1 . . N
N4 0.57471(12) 0.68190(9) 0.64594(9) 0.0158(3) Uani d 1 . . N
C1 0.43905(13) 0.49030(10) 0.71562(9) 0.0141(3) Uani d 1 . . C
C2 0.56459(13) 0.48729(10) 0.77898(9) 0.0141(3) Uani d 1 . . C
C3 0.61724(14) 0.40399(11) 0.80405(10) 0.0155(3) Uani d 1 . . C
C4 0.55795(15) 0.32071(10) 0.77792(10) 0.0167(3) Uani d 1 . . C
C5 0.42657(15) 0.32491(10) 0.72435(10) 0.0166(3) Uani d 1 . . C
C6 0.37674(14) 0.41068(10) 0.69468(10) 0.0156(3) Uani d 1 . . C
C7 0.35524(14) 0.63419(11) 0.85448(10) 0.0191(3) Uani d 1 . . C
H7 0.312716 0.5957 0.80727 0.023 Uiso calc 1 . . H
C8 0.32184(14) 0.64082(12) 0.92736(11) 0.0204(3) Uani d 1 . . C
H8 0.258291 0.60694 0.929308 0.025 Uiso calc 1 . . H
C9 0.38209(14) 0.69677(12) 0.99560(11) 0.0200(3) Uani d 1 . . C
H9 0.3603 0.702133 1.04512 0.024 Uiso calc 1 . . H
C10 0.47652(14) 0.74628(11) 0.99183(10) 0.0180(3) Uani d 1 . . C
C11 0.50447(13) 0.73482(10) 0.91687(10) 0.0157(3) Uani d 1 . . C
C12 0.60124(13) 0.78210(10) 0.91013(10) 0.0157(3) Uani d 1 . . C
C13 0.66693(15) 0.83997(11) 0.97853(10) 0.0182(3) Uani d 1 . . C
C14 0.76252(15) 0.88324(11) 0.96958(11) 0.0222(3) Uani d 1 . . C
H14 0.808776 0.923375 1.01374 0.027 Uiso calc 1 . . H
C15 0.78803(15) 0.86664(11) 0.89607(11) 0.0229(3) Uani d 1 . . C
H15 0.85247 0.89493 0.889327 0.027 Uiso calc 1 . . H
C16 0.71804(15) 0.80751(11) 0.83102(11) 0.0199(3) Uani d 1 . . C
H16 0.736883 0.79631 0.78084 0.024 Uiso calc 1 . . H
C17 0.54430(16) 0.80598(12) 1.05985(11) 0.0214(3) Uani d 1 . . C
H17 0.525045 0.814135 1.110275 0.026 Uiso calc 1 . . H
C18 0.63569(16) 0.85129(12) 1.05389(10) 0.0221(3) Uani d 1 . . C
H18 0.67919 0.890724 1.099884 0.027 Uiso calc 1 . . H
C19 0.31281(16) 0.81824(11) 0.67415(11) 0.0214(3) Uani d 1 . . C
H19 0.296135 0.807444 0.725354 0.026 Uiso calc 1 . . H
C20 0.24424(15) 0.88040(12) 0.61172(12) 0.0245(3) Uani d 1 . . C
H20 0.183072 0.911037 0.621213 0.029 Uiso calc 1 . . H
C21 0.26645(15) 0.89637(11) 0.53707(11) 0.0227(3) Uani d 1 . . C
H21 0.220439 0.937772 0.494175 0.027 Uiso calc 1 . . H
C22 0.35845(14) 0.85063(11) 0.52456(10) 0.0188(3) Uani d 1 . . C
C23 0.42280(13) 0.78991(10) 0.59072(10) 0.0156(3) Uani d 1 . . C
C24 0.51581(13) 0.74002(10) 0.58056(10) 0.0158(3) Uani d 1 . . C
C25 0.54213(14) 0.75248(11) 0.50499(10) 0.0171(3) Uani d 1 . . C
C26 0.63302(14) 0.70057(12) 0.49789(10) 0.0197(3) Uani d 1 . . C
H26 0.653511 0.706432 0.447792 0.024 Uiso calc 1 . . H
C27 0.69158(14) 0.64158(12) 0.56385(11) 0.0210(3) Uani d 1 . . C
H27 0.752899 0.606214 0.559916 0.025 Uiso calc 1 . . H
C28 0.65969(14) 0.63416(11) 0.63725(11) 0.0198(3) Uani d 1 . . C
H28 0.700743 0.593204 0.682627 0.024 Uiso calc 1 . . H
C29 0.38860(15) 0.86285(11) 0.44874(11) 0.0225(3) Uani d 1 . . C
H29 0.346411 0.904527 0.404495 0.027 Uiso calc 1 . . H
C30 0.47640(16) 0.81575(11) 0.43947(11) 0.0215(3) Uani d 1 . . C
H30 0.494676 0.824809 0.388713 0.026 Uiso calc 1 . . H
O5 0.38901(11) 0.06991(9) 0.75430(9) 0.0318(3) Uani d 1 . . O
H5 0.407926 0.122759 0.746522 0.048 Uiso calc 1 . . H
C31 0.48888(16) 0.01619(12) 0.79085(11) 0.0266(4) Uani d 1 . . C
H31A 0.466296 -0.045716 0.800927 0.032 Uiso calc 1 . . H
H31B 0.537805 0.04166 0.848364 0.032 Uiso calc 1 . . H
C32 0.55717(18) 0.01160(13) 0.73212(13) 0.0332(4) Uani d 1 . . C
H32A 0.625433 -0.026126 0.759716 0.05 Uiso calc 1 . . H
H32B 0.509517 -0.014695 0.675491 0.05 Uiso calc 1 . . H
H32C 0.581002 0.072652 0.722912 0.05 Uiso calc 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 . 2.0847(11) ?
Co1 O1 . 2.0865(11) ?
Co1 N1 . 2.1095(14) ?
Co1 N4 . 2.1137(14) ?
Co1 N2 . 2.1309(13) ?
Co1 N3 . 2.1343(13) ?
Cl1 C3 . 1.7391(16) ?
Cl2 C6 . 1.7415(16) ?
O1 C1 . 1.2682(19) ?
O2 C2 . 1.2660(19) ?
O3 C4 . 1.232(2) ?
O4 C5 . 1.236(2) ?
N1 C7 . 1.326(2) ?
N1 C11 . 1.361(2) ?
N2 C16 . 1.333(2) ?
N2 C12 . 1.363(2) ?
N3 C19 . 1.326(2) ?
N3 C23 . 1.363(2) ?
N4 C28 . 1.327(2) ?
N4 C24 . 1.360(2) ?
C1 C6 . 1.384(2) ?
C1 C2 . 1.531(2) ?
C2 C3 . 1.386(2) ?
C3 C4 . 1.420(2) ?
C4 C5 . 1.553(3) ?
C5 C6 . 1.418(2) ?
C7 C8 . 1.407(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.372(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.410(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.406(2) ?
C10 C17 . 1.430(2) ?
C11 C12 . 1.437(2) ?
C12 C13 . 1.409(2) ?
C13 C14 . 1.411(2) ?
C13 C18 . 1.436(2) ?
C14 C15 . 1.377(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.407(2) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.359(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.408(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.371(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.413(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.410(2) ?
C22 C29 . 1.437(2) ?
C23 C24 . 1.438(2) ?
C24 C25 . 1.406(2) ?
C25 C26 . 1.412(2) ?
C25 C30 . 1.433(2) ?
C26 C27 . 1.372(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.404(2) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.355(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
O5 C31 . 1.414(2) ?
O5 H5 . 0.84 ?
C31 C32 . 1.506(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 78.62(5) . . ?
O2 Co1 N1 92.49(5) . . ?
O1 Co1 N1 91.25(5) . . ?
O2 Co1 N4 91.78(5) . . ?
O1 Co1 N4 92.19(5) . . ?
N1 Co1 N4 174.97(6) . . ?
O2 Co1 N2 92.93(5) . . ?
O1 Co1 N2 166.70(5) . . ?
N1 Co1 N2 78.75(5) . . ?
N4 Co1 N2 98.39(5) . . ?
O2 Co1 N3 167.30(5) . . ?
O1 Co1 N3 93.37(5) . . ?
N1 Co1 N3 97.58(5) . . ?
N4 Co1 N3 78.56(5) . . ?
N2 Co1 N3 96.60(6) . . ?
C1 O1 Co1 114.44(10) . . ?
C2 O2 Co1 114.55(10) . . ?
C7 N1 C11 118.63(14) . . ?
C7 N1 Co1 127.77(11) . . ?
C11 N1 Co1 113.57(11) . . ?
C16 N2 C12 118.22(14) . . ?
C16 N2 Co1 128.87(11) . . ?
C12 N2 Co1 112.88(10) . . ?
C19 N3 C23 118.16(14) . . ?
C19 N3 Co1 128.86(11) . . ?
C23 N3 Co1 112.94(10) . . ?
C28 N4 C24 118.33(14) . . ?
C28 N4 Co1 127.83(11) . . ?
C24 N4 Co1 113.74(11) . . ?
O1 C1 C6 125.16(14) . . ?
O1 C1 C2 115.72(12) . . ?
C6 C1 C2 119.10(12) . . ?
O2 C2 C3 124.96(14) . . ?
O2 C2 C1 116.13(12) . . ?
C3 C2 C1 118.90(12) . . ?
C2 C3 C4 122.93(15) . . ?
C2 C3 Cl1 118.60(12) . . ?
C4 C3 Cl1 118.45(12) . . ?
O3 C4 C3 125.52(16) . . ?
O3 C4 C5 116.95(13) . . ?
C3 C4 C5 117.51(12) . . ?
O4 C5 C6 124.34(16) . . ?
O4 C5 C4 117.65(13) . . ?
C6 C5 C4 117.99(13) . . ?
C1 C6 C5 122.71(15) . . ?
C1 C6 Cl2 119.03(12) . . ?
C5 C6 Cl2 118.26(12) . . ?
N1 C7 C8 122.47(15) . . ?
N1 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 119.25(15) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.64(15) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 117.23(14) . . ?
C11 C10 C17 119.28(15) . . ?
C9 C10 C17 123.49(15) . . ?
N1 C11 C10 122.77(14) . . ?
N1 C11 C12 117.49(14) . . ?
C10 C11 C12 119.74(14) . . ?
N2 C12 C13 123.02(15) . . ?
N2 C12 C11 117.30(13) . . ?
C13 C12 C11 119.67(14) . . ?
C12 C13 C14 117.44(15) . . ?
C12 C13 C18 119.45(15) . . ?
C14 C13 C18 123.11(15) . . ?
C15 C14 C13 119.24(15) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.59(16) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 122.48(15) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C10 121.40(15) . . ?
C18 C17 H17 119.3 . . ?
C10 C17 H17 119.3 . . ?
C17 C18 C13 120.46(15) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
N3 C19 C20 122.78(16) . . ?
N3 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 119.46(16) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.36(15) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 117.25(15) . . ?
C23 C22 C29 119.22(15) . . ?
C21 C22 C29 123.52(15) . . ?
N3 C23 C22 122.98(14) . . ?
N3 C23 C24 117.35(13) . . ?
C22 C23 C24 119.65(14) . . ?
N4 C24 C25 122.87(14) . . ?
N4 C24 C23 117.35(14) . . ?
C25 C24 C23 119.78(14) . . ?
C24 C25 C26 117.28(14) . . ?
C24 C25 C30 119.34(15) . . ?
C26 C25 C30 123.38(15) . . ?
C27 C26 C25 119.53(15) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.16(15) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N4 C28 C27 122.82(15) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C22 120.92(15) . . ?
C30 C29 H29 119.5 . . ?
C22 C29 H29 119.5 . . ?
C29 C30 C25 121.08(15) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C31 O5 H5 109.5 . . ?
O5 C31 C32 112.02(14) . . ?
O5 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O5 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C6 170.66(12) . . . . ?
Co1 O1 C1 C2 -8.24(17) . . . . ?
Co1 O2 C2 C3 177.18(12) . . . . ?
Co1 O2 C2 C1 -1.77(17) . . . . ?
O1 C1 C2 O2 6.9(2) . . . . ?
C6 C1 C2 O2 -172.07(13) . . . . ?
O1 C1 C2 C3 -172.11(12) . . . . ?
C6 C1 C2 C3 8.9(2) . . . . ?
O2 C2 C3 C4 177.06(15) . . . . ?
C1 C2 C3 C4 -4.0(2) . . . . ?
O2 C2 C3 Cl1 -1.6(2) . . . . ?
C1 C2 C3 Cl1 177.29(11) . . . . ?
C2 C3 C4 O3 177.35(15) . . . . ?
Cl1 C3 C4 O3 -4.0(2) . . . . ?
C2 C3 C4 C5 -4.4(2) . . . . ?
Cl1 C3 C4 C5 174.34(12) . . . . ?
O3 C4 C5 O4 5.3(3) . . . . ?
C3 C4 C5 O4 -173.12(13) . . . . ?
O3 C4 C5 C6 -173.19(13) . . . . ?
C3 C4 C5 C6 8.4(2) . . . . ?
O1 C1 C6 C5 176.34(15) . . . . ?
C2 C1 C6 C5 -4.8(2) . . . . ?
O1 C1 C6 Cl2 -2.6(2) . . . . ?
C2 C1 C6 Cl2 176.22(11) . . . . ?
O4 C5 C6 C1 177.95(15) . . . . ?
C4 C5 C6 C1 -3.6(2) . . . . ?
O4 C5 C6 Cl2 -3.0(2) . . . . ?
C4 C5 C6 Cl2 175.36(12) . . . . ?
C11 N1 C7 C8 -0.1(2) . . . . ?
Co1 N1 C7 C8 177.51(12) . . . . ?
N1 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C8 C9 C10 C17 -179.88(16) . . . . ?
C7 N1 C11 C10 -0.6(2) . . . . ?
Co1 N1 C11 C10 -178.50(12) . . . . ?
C7 N1 C11 C12 178.97(14) . . . . ?
Co1 N1 C11 C12 1.04(17) . . . . ?
C9 C10 C11 N1 0.8(2) . . . . ?
C17 C10 C11 N1 -179.66(14) . . . . ?
C9 C10 C11 C12 -178.75(14) . . . . ?
C17 C10 C11 C12 0.8(2) . . . . ?
C16 N2 C12 C13 0.8(2) . . . . ?
Co1 N2 C12 C13 179.42(12) . . . . ?
C16 N2 C12 C11 -177.80(14) . . . . ?
Co1 N2 C12 C11 0.84(17) . . . . ?
N1 C11 C12 N2 -1.3(2) . . . . ?
C10 C11 C12 N2 178.27(13) . . . . ?
N1 C11 C12 C13 -179.91(14) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
N2 C12 C13 C14 0.1(2) . . . . ?
C11 C12 C13 C14 178.64(14) . . . . ?
N2 C12 C13 C18 -178.93(15) . . . . ?
C11 C12 C13 C18 -0.4(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C18 C13 C14 C15 178.27(16) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C12 N2 C16 C15 -1.0(2) . . . . ?
Co1 N2 C16 C15 -179.43(12) . . . . ?
C14 C15 C16 N2 0.4(3) . . . . ?
C11 C10 C17 C18 -0.5(2) . . . . ?
C9 C10 C17 C18 179.00(16) . . . . ?
C10 C17 C18 C13 -0.2(3) . . . . ?
C12 C13 C18 C17 0.7(2) . . . . ?
C14 C13 C18 C17 -178.29(16) . . . . ?
C23 N3 C19 C20 -0.2(2) . . . . ?
Co1 N3 C19 C20 -177.66(13) . . . . ?
N3 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C20 C21 C22 C29 -179.91(16) . . . . ?
C19 N3 C23 C22 -0.1(2) . . . . ?
Co1 N3 C23 C22 177.75(12) . . . . ?
C19 N3 C23 C24 -178.72(14) . . . . ?
Co1 N3 C23 C24 -0.83(17) . . . . ?
C21 C22 C23 N3 0.1(2) . . . . ?
C29 C22 C23 N3 -179.76(14) . . . . ?
C21 C22 C23 C24 178.64(14) . . . . ?
C29 C22 C23 C24 -1.2(2) . . . . ?
C28 N4 C24 C25 -0.9(2) . . . . ?
Co1 N4 C24 C25 -177.62(12) . . . . ?
C28 N4 C24 C23 178.97(14) . . . . ?
Co1 N4 C24 C23 2.24(17) . . . . ?
N3 C23 C24 N4 -0.9(2) . . . . ?
C22 C23 C24 N4 -179.58(14) . . . . ?
N3 C23 C24 C25 178.91(14) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
N4 C24 C25 C26 0.9(2) . . . . ?
C23 C24 C25 C26 -178.95(14) . . . . ?
N4 C24 C25 C30 -179.44(15) . . . . ?
C23 C24 C25 C30 0.7(2) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C30 C25 C26 C27 179.93(16) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C24 N4 C28 C27 0.4(2) . . . . ?
Co1 N4 C28 C27 176.60(12) . . . . ?
C26 C27 C28 N4 0.1(3) . . . . ?
C23 C22 C29 C30 1.2(3) . . . . ?
C21 C22 C29 C30 -178.68(17) . . . . ?
C22 C29 C30 C25 -0.2(3) . . . . ?
C24 C25 C30 C29 -0.8(2) . . . . ?
C26 C25 C30 C29 178.85(16) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cophenca_meoh_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2493722'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-06-30T14:30:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H16 Cl2 Co N4 O4, C H O'
_chemical_formula_sum            'C31 H17 Cl2 Co N4 O5'
_chemical_formula_weight         655.32

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.2252(2)
_cell_length_b                   14.9241(3)
_cell_length_c                   16.2146(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.767(2)
_cell_angle_gamma                90
_cell_volume                     2747.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      4.89
_cell_measurement_theta_max      79.258
_cell_measurement_temperature    102(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      102(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            10791
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_theta_min         4.894
_diffrn_reflns_theta_max         79.683
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             2908
_reflns_number_gt                2810
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0959
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     201
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+2.9370P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5 0.32481(3) 0.25 0.01528(13) Uani d 1 . . Co
Cl1 0.77404(4) 0.58836(3) 0.36777(3) 0.02090(13) Uani d 1 . . Cl
O1 0.60944(11) 0.43283(9) 0.30829(8) 0.0182(3) Uani d 1 . . O
O2 0.61788(13) 0.74681(9) 0.28926(9) 0.0244(3) Uani d 1 . . O
N1 0.43115(14) 0.32037(10) 0.35233(11) 0.0173(3) Uani d 1 . . N
N2 0.61279(14) 0.22879(10) 0.33767(10) 0.0170(3) Uani d 1 . . N
C1 0.56468(15) 0.50889(12) 0.28124(11) 0.0154(3) Uani d 1 . . C
C2 0.62409(16) 0.58960(13) 0.30214(12) 0.0176(4) Uani d 1 . . C
C3 0.56800(17) 0.67338(12) 0.27487(12) 0.0182(4) Uani d 1 . . C
C4 0.34350(16) 0.36774(13) 0.35921(13) 0.0207(4) Uani d 1 . . C
H4 0.301247 0.407102 0.312116 0.025 Uiso calc 1 . . H
C5 0.31020(17) 0.36233(14) 0.43331(13) 0.0221(4) Uani d 1 . . C
H5 0.247494 0.397988 0.43645 0.027 Uiso calc 1 . . H
C6 0.36964(17) 0.30485(14) 0.50076(13) 0.0216(4) Uani d 1 . . C
H6 0.347942 0.300066 0.551103 0.026 Uiso calc 1 . . H
C7 0.46293(16) 0.25276(13) 0.49567(12) 0.0190(4) Uani d 1 . . C
C8 0.49114(16) 0.26366(12) 0.41963(12) 0.0169(4) Uani d 1 . . C
C9 0.58701(16) 0.21374(12) 0.41136(12) 0.0168(4) Uani d 1 . . C
C10 0.65160(17) 0.15403(13) 0.47904(13) 0.0200(4) Uani d 1 . . C
C11 0.74604(18) 0.10805(14) 0.46822(13) 0.0228(4) Uani d 1 . . C
H11 0.791678 0.066667 0.511979 0.027 Uiso calc 1 . . H
C12 0.77149(18) 0.12366(14) 0.39372(14) 0.0241(4) Uani d 1 . . C
H12 0.835068 0.093289 0.385627 0.029 Uiso calc 1 . . H
C13 0.70263(18) 0.18495(13) 0.32958(13) 0.0209(4) Uani d 1 . . C
H13 0.721201 0.195347 0.27845 0.025 Uiso calc 1 . . H
C14 0.52947(19) 0.19041(14) 0.56305(13) 0.0227(4) Uani d 1 . . C
H14 0.50984 0.182172 0.614011 0.027 Uiso calc 1 . . H
C15 0.61970(18) 0.14315(14) 0.55526(13) 0.0229(4) Uani d 1 . . C
H15 0.662422 0.102316 0.600745 0.028 Uiso calc 1 . . H
O3 0.5836(3) 0.9304(2) 0.2723(3) 0.0436(9) Uani d 0.5 A -1 O
H3 0.56646 0.88399 0.294179 0.065 Uiso calc 0.5 A -1 H
C16 0.484094 0.981962 0.234059 0.0480(17) Uani d 0.5 A -1 C



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_655 2.0844(13) ?
Co1 O1 . 2.0844(13) ?
Co1 N1 . 2.1218(16) ?
Co1 N1 2_655 2.1218(16) ?
Co1 N2 . 2.1265(16) ?
Co1 N2 2_655 2.1265(16) ?
Cl1 C2 . 1.7455(19) ?
O1 C1 . 1.266(2) ?
O2 C3 . 1.233(2) ?
N1 C4 . 1.323(3) ?
N1 C8 . 1.361(2) ?
N2 C13 . 1.326(3) ?
N2 C9 . 1.363(2) ?
C1 C2 . 1.382(3) ?
C1 C1 2_655 1.529(3) ?
C2 C3 . 1.416(3) ?
C3 C3 2_655 1.556(4) ?
C4 C5 . 1.407(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.368(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.408(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.407(3) ?
C7 C14 . 1.436(3) ?
C8 C9 . 1.436(3) ?
C9 C10 . 1.407(3) ?
C10 C11 . 1.409(3) ?
C10 C15 . 1.436(3) ?
C11 C12 . 1.374(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.406(3) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.354(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
O3 C16 . 1.377(3) ?
O3 H3 . 0.84 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 78.67(7) 2_655 . ?
O1 Co1 N1 90.27(6) 2_655 . ?
O1 Co1 N1 92.50(6) . . ?
O1 Co1 N1 92.50(6) 2_655 2_655 ?
O1 Co1 N1 90.27(6) . 2_655 ?
N1 Co1 N1 176.42(9) . 2_655 ?
O1 Co1 N2 166.51(6) 2_655 . ?
O1 Co1 N2 94.02(5) . . ?
N1 Co1 N2 78.64(6) . . ?
N1 Co1 N2 98.90(6) 2_655 . ?
O1 Co1 N2 94.01(5) 2_655 2_655 ?
O1 Co1 N2 166.51(6) . 2_655 ?
N1 Co1 N2 98.90(6) . 2_655 ?
N1 Co1 N2 78.64(6) 2_655 2_655 ?
N2 Co1 N2 95.27(8) . 2_655 ?
C1 O1 Co1 114.47(11) . . ?
C4 N1 C8 118.52(17) . . ?
C4 N1 Co1 128.17(13) . . ?
C8 N1 Co1 113.23(12) . . ?
C13 N2 C9 118.35(16) . . ?
C13 N2 Co1 128.46(13) . . ?
C9 N2 Co1 113.19(12) . . ?
O1 C1 C2 125.18(16) . . ?
O1 C1 C1 115.94(10) . 2_655 ?
C2 C1 C1 118.86(11) . 2_655 ?
C1 C2 C3 122.92(17) . . ?
C1 C2 Cl1 118.54(14) . . ?
C3 C2 Cl1 118.51(14) . . ?
O2 C3 C2 125.27(19) . . ?
O2 C3 C3 117.15(12) . 2_655 ?
C2 C3 C3 117.55(11) . 2_655 ?
N1 C4 C5 122.78(18) . . ?
N1 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 118.87(18) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.08(18) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C8 C7 C6 117.04(17) . . ?
C8 C7 C14 119.19(18) . . ?
C6 C7 C14 123.78(18) . . ?
N1 C8 C7 122.69(17) . . ?
N1 C8 C9 117.61(16) . . ?
C7 C8 C9 119.69(17) . . ?
N2 C9 C10 122.89(17) . . ?
N2 C9 C8 117.29(16) . . ?
C10 C9 C8 119.80(17) . . ?
C9 C10 C11 117.40(18) . . ?
C9 C10 C15 119.33(18) . . ?
C11 C10 C15 123.27(18) . . ?
C12 C11 C10 119.33(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.46(18) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C12 122.57(18) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C7 121.18(18) . . ?
C15 C14 H14 119.4 . . ?
C7 C14 H14 119.4 . . ?
C14 C15 C10 120.79(18) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C16 O3 H3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -172.22(15) . . . . ?
Co1 O1 C1 C1 6.2(2) . . . 2_655 ?
O1 C1 C2 C3 -175.72(17) . . . . ?
C1 C1 C2 C3 5.9(3) 2_655 . . . ?
O1 C1 C2 Cl1 2.4(3) . . . . ?
C1 C1 C2 Cl1 -175.99(16) 2_655 . . . ?
C1 C2 C3 O2 -177.39(18) . . . . ?
Cl1 C2 C3 O2 4.5(3) . . . . ?
C1 C2 C3 C3 4.5(3) . . . 2_655 ?
Cl1 C2 C3 C3 -173.58(16) . . . 2_655 ?
C8 N1 C4 C5 0.4(3) . . . . ?
Co1 N1 C4 C5 -176.25(14) . . . . ?
N1 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C7 C14 -179.58(19) . . . . ?
C4 N1 C8 C7 0.7(3) . . . . ?
Co1 N1 C8 C7 177.77(14) . . . . ?
C4 N1 C8 C9 -179.18(17) . . . . ?
Co1 N1 C8 C9 -2.1(2) . . . . ?
C6 C7 C8 N1 -1.1(3) . . . . ?
C14 C7 C8 N1 179.00(17) . . . . ?
C6 C7 C8 C9 178.75(17) . . . . ?
C14 C7 C8 C9 -1.2(3) . . . . ?
C13 N2 C9 C10 0.1(3) . . . . ?
Co1 N2 C9 C10 -178.85(14) . . . . ?
C13 N2 C9 C8 178.51(16) . . . . ?
Co1 N2 C9 C8 -0.5(2) . . . . ?
N1 C8 C9 N2 1.7(2) . . . . ?
C7 C8 C9 N2 -178.10(16) . . . . ?
N1 C8 C9 C10 -179.83(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
N2 C9 C10 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 -178.87(17) . . . . ?
N2 C9 C10 C15 179.00(17) . . . . ?
C8 C9 C10 C15 0.7(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C15 C10 C11 C12 -178.96(19) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C9 N2 C13 C12 0.2(3) . . . . ?
Co1 N2 C13 C12 179.06(14) . . . . ?
C11 C12 C13 N2 -0.2(3) . . . . ?
C8 C7 C14 C15 1.0(3) . . . . ?
C6 C7 C14 C15 -178.88(19) . . . . ?
C7 C14 C15 C10 0.0(3) . . . . ?
C9 C10 C15 C14 -0.8(3) . . . . ?
C11 C10 C15 C14 178.68(19) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cophenca_meoh_rt_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2493723'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-07-22T11:39:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H16 Cl2 Co N4 O4, C H4 O'
_chemical_formula_sum            'C31 H20 Cl2 Co N4 O5'
_chemical_formula_weight         658.34

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.31620(10)
_cell_length_b                   15.02150(10)
_cell_length_c                   16.41870(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.8380(10)
_cell_angle_gamma                90
_cell_volume                     2819.61(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17347
_cell_measurement_theta_min      4.841
_cell_measurement_theta_max      79.421
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.081
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    6.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            23431
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_theta_min         4.861
_diffrn_reflns_theta_max         79.731
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             3055
_reflns_number_gt                2975
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0905
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.113
_refine_ls_number_reflns         3055
_refine_ls_number_parameters     206
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+0.8574P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5 0.32511(2) 0.75 0.03771(12) Uani d 1 . . Co
Cl1 0.77084(3) 0.58741(3) 0.86832(3) 0.05542(13) Uani d 1 . . Cl
O1 0.60844(10) 0.43257(7) 0.80740(7) 0.0437(2) Uani d 1 . . O
O2 0.61665(13) 0.74413(8) 0.79038(10) 0.0624(3) Uani d 1 . . O
N1 0.56737(12) 0.31937(8) 0.64821(9) 0.0418(3) Uani d 1 . . N
N2 0.38794(12) 0.22929(8) 0.66374(8) 0.0421(3) Uani d 1 . . N
C1 0.56400(12) 0.50826(9) 0.78110(8) 0.0369(3) Uani d 1 . . C
C2 0.62290(14) 0.58825(10) 0.80291(10) 0.0419(3) Uani d 1 . . C
C3 0.56704(16) 0.67130(10) 0.77546(10) 0.0433(4) Uani d 1 . . C
C4 0.65480(15) 0.36604(12) 0.64084(12) 0.0510(4) Uani d 1 . . C
H4 0.696724 0.40419 0.686271 0.061 Uiso calc 1 . . H
C5 0.68642(17) 0.36019(14) 0.56765(13) 0.0573(4) Uani d 1 . . C
H5 0.747426 0.394577 0.564318 0.069 Uiso calc 1 . . H
C6 0.62695(17) 0.30359(14) 0.50123(12) 0.0553(4) Uani d 1 . . C
H6 0.647483 0.298966 0.452316 0.066 Uiso calc 1 . . H
C7 0.53463(15) 0.25224(12) 0.50662(10) 0.0475(4) Uani d 1 . . C
C8 0.50752(13) 0.26329(10) 0.58207(9) 0.0402(3) Uani d 1 . . C
C9 0.41260(14) 0.21416(10) 0.59068(10) 0.0407(3) Uani d 1 . . C
C10 0.34837(16) 0.15467(12) 0.52404(11) 0.0498(4) Uani d 1 . . C
C11 0.25486(18) 0.10964(13) 0.53516(13) 0.0593(4) Uani d 1 . . C
H11 0.209696 0.069796 0.492716 0.071 Uiso calc 1 . . H
C12 0.23072(18) 0.12476(14) 0.60873(15) 0.0626(5) Uani d 1 . . C
H12 0.169417 0.094894 0.616927 0.075 Uiso calc 1 . . H
C13 0.29902(17) 0.18565(12) 0.67187(13) 0.0527(4) Uani d 1 . . C
H13 0.281162 0.195761 0.721365 0.063 Uiso calc 1 . . H
C14 0.4682(2) 0.19065(14) 0.44050(12) 0.0598(5) Uani d 1 . . C
H14 0.486708 0.182436 0.391021 0.072 Uiso calc 1 . . H
C15 0.37904(19) 0.14421(14) 0.44879(12) 0.0610(5) Uani d 1 . . C
H15 0.336845 0.10474 0.404749 0.073 Uiso calc 1 . . H
O3 0.5789(4) 0.9262(3) 0.7711(5) 0.1201(19) Uani d 0.5 A -1 O
H3 0.552038 0.875557 0.765107 0.18 Uiso calc 0.5 A -1 H
C16 0.5 0.979222 0.75 0.146(3) Uani d 0.5 A -1 C
H16A 0.525792 1.034091 0.733192 0.11(2) Uiso calc 0.5 A -1 H
H16B 0.476215 0.989759 0.798604 0.48(18) Uiso calc 0.5 A -1 H
H16C 0.435087 0.956144 0.701391 0.10(3) Uiso calc 0.5 A -1 H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_656 2.0835(11) ?
Co1 O1 . 2.0835(11) ?
Co1 N1 2_656 2.1262(13) ?
Co1 N1 . 2.1262(13) ?
Co1 N2 2_656 2.1279(13) ?
Co1 N2 . 2.1279(13) ?
Cl1 C2 . 1.7371(16) ?
O1 C1 . 1.2661(18) ?
O2 C3 . 1.2324(19) ?
N1 C4 . 1.328(2) ?
N1 C8 . 1.355(2) ?
N2 C13 . 1.325(2) ?
N2 C9 . 1.3616(19) ?
C1 C2 . 1.380(2) ?
C1 C1 2_656 1.527(3) ?
C2 C3 . 1.415(2) ?
C3 C3 2_656 1.549(4) ?
C4 C5 . 1.397(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.362(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.404(3) ?
C6 H6 . 0.93 ?
C7 C8 . 1.408(2) ?
C7 C14 . 1.429(3) ?
C8 C9 . 1.433(2) ?
C9 C10 . 1.406(2) ?
C10 C11 . 1.405(3) ?
C10 C15 . 1.429(3) ?
C11 C12 . 1.366(3) ?
C11 H11 . 0.93 ?
C12 C13 . 1.404(3) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 C15 . 1.350(3) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
O3 C16 . 1.204(4) ?
O3 H3 . 0.82 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 78.44(6) 2_656 . ?
O1 Co1 N1 90.86(5) 2_656 2_656 ?
O1 Co1 N1 92.74(5) . 2_656 ?
O1 Co1 N1 92.74(5) 2_656 . ?
O1 Co1 N1 90.86(5) . . ?
N1 Co1 N1 175.35(7) 2_656 . ?
O1 Co1 N2 166.65(5) 2_656 2_656 ?
O1 Co1 N2 94.30(5) . 2_656 ?
N1 Co1 N2 78.20(5) 2_656 2_656 ?
N1 Co1 N2 98.60(5) . 2_656 ?
O1 Co1 N2 94.30(5) 2_656 . ?
O1 Co1 N2 166.65(5) . . ?
N1 Co1 N2 98.61(5) 2_656 . ?
N1 Co1 N2 78.20(5) . . ?
N2 Co1 N2 94.88(7) 2_656 . ?
C1 O1 Co1 114.73(9) . . ?
C4 N1 C8 118.23(14) . . ?
C4 N1 Co1 128.11(12) . . ?
C8 N1 Co1 113.58(10) . . ?
C13 N2 C9 118.02(15) . . ?
C13 N2 Co1 128.56(12) . . ?
C9 N2 Co1 113.41(10) . . ?
O1 C1 C2 125.06(14) . . ?
O1 C1 C1 115.85(8) . 2_656 ?
C2 C1 C1 119.07(9) . 2_656 ?
C1 C2 C3 122.59(15) . . ?
C1 C2 Cl1 118.90(12) . . ?
C3 C2 Cl1 118.51(12) . . ?
O2 C3 C2 124.96(17) . . ?
O2 C3 C3 117.23(11) . 2_656 ?
C2 C3 C3 117.80(10) . 2_656 ?
N1 C4 C5 122.70(17) . . ?
N1 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 119.28(17) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.98(16) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C6 C7 C8 116.97(16) . . ?
C6 C7 C14 123.78(16) . . ?
C8 C7 C14 119.26(17) . . ?
N1 C8 C7 122.83(15) . . ?
N1 C8 C9 117.49(13) . . ?
C7 C8 C9 119.68(14) . . ?
N2 C9 C10 123.10(15) . . ?
N2 C9 C8 117.28(13) . . ?
C10 C9 C8 119.60(14) . . ?
C11 C10 C9 117.13(17) . . ?
C11 C10 C15 123.55(17) . . ?
C9 C10 C15 119.30(17) . . ?
C12 C11 C10 119.57(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.57(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 122.60(18) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C7 121.01(17) . . ?
C15 C14 H14 119.5 . . ?
C7 C14 H14 119.5 . . ?
C14 C15 C10 121.14(17) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C16 O3 H3 109.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -173.12(12) . . . . ?
Co1 O1 C1 C1 5.43(19) . . . 2_656 ?
O1 C1 C2 C3 -176.40(14) . . . . ?
C1 C1 C2 C3 5.1(3) 2_656 . . . ?
O1 C1 C2 Cl1 2.4(2) . . . . ?
C1 C1 C2 Cl1 -176.13(12) 2_656 . . . ?
C1 C2 C3 O2 -177.06(16) . . . . ?
Cl1 C2 C3 O2 4.2(2) . . . . ?
C1 C2 C3 C3 4.4(3) . . . 2_656 ?
Cl1 C2 C3 C3 -174.43(14) . . . 2_656 ?
C8 N1 C4 C5 0.6(3) . . . . ?
Co1 N1 C4 C5 -175.90(13) . . . . ?
N1 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C5 C6 C7 C14 -179.42(19) . . . . ?
C4 N1 C8 C7 0.4(2) . . . . ?
Co1 N1 C8 C7 177.42(12) . . . . ?
C4 N1 C8 C9 -179.34(14) . . . . ?
Co1 N1 C8 C9 -2.30(17) . . . . ?
C6 C7 C8 N1 -1.0(2) . . . . ?
C14 C7 C8 N1 179.05(15) . . . . ?
C6 C7 C8 C9 178.70(15) . . . . ?
C14 C7 C8 C9 -1.2(2) . . . . ?
C13 N2 C9 C10 0.0(2) . . . . ?
Co1 N2 C9 C10 -178.83(12) . . . . ?
C13 N2 C9 C8 178.74(15) . . . . ?
Co1 N2 C9 C8 -0.05(17) . . . . ?
N1 C8 C9 N2 1.6(2) . . . . ?
C7 C8 C9 N2 -178.13(13) . . . . ?
N1 C8 C9 C10 -179.57(14) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
N2 C9 C10 C11 0.0(2) . . . . ?
C8 C9 C10 C11 -178.78(16) . . . . ?
N2 C9 C10 C15 178.79(16) . . . . ?
C8 C9 C10 C15 0.0(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C15 C10 C11 C12 -179.00(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C9 N2 C13 C12 0.4(3) . . . . ?
Co1 N2 C13 C12 178.95(15) . . . . ?
C11 C12 C13 N2 -0.6(3) . . . . ?
C6 C7 C14 C15 -178.87(19) . . . . ?
C8 C7 C14 C15 1.1(3) . . . . ?
C7 C14 C15 C10 -0.3(3) . . . . ?
C11 C10 C15 C14 178.5(2) . . . . ?
C9 C10 C15 C14 -0.2(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_phenca_etgly_rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2493724'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-06-30T11:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H14 Cl2 Co N4 O4, C2 H6 O2'
_chemical_formula_sum            'C32 H20 Cl2 Co N4 O6'
_chemical_formula_weight         686.35

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.3226(3)
_cell_length_b                   15.5674(3)
_cell_length_c                   16.4143(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.865(2)
_cell_angle_gamma                90
_cell_volume                     2922.26(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7831
_cell_measurement_theta_min      4.761
_cell_measurement_theta_max      78.849
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.049
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2451
_exptl_absorpt_coefficient_mu    6.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            12600
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_theta_min         4.798
_diffrn_reflns_theta_max         79.58
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             3121
_reflns_number_gt                2856
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1588
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         3121
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+0.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5 0.32784(3) 0.75 0.0542(2) Uani d 1 . . Co
Cl1 0.76894(6) 0.58167(5) 0.87281(5) 0.0781(2) Uani d 1 . . Cl
O1 0.60820(15) 0.43166(11) 0.80759(11) 0.0618(4) Uani d 1 . . O
O2 0.6164(2) 0.73190(13) 0.79278(15) 0.0831(6) Uani d 1 . . O
N1 0.38620(19) 0.23465(13) 0.66502(13) 0.0603(5) Uani d 1 . . N
N2 0.5655(2) 0.32069(13) 0.64803(14) 0.0601(5) Uani d 1 . . N
C1 0.56396(19) 0.50465(14) 0.78191(13) 0.0533(5) Uani d 1 . . C
C2 0.6218(2) 0.58183(16) 0.80547(16) 0.0599(5) Uani d 1 . . C
C3 0.5666(3) 0.66215(15) 0.77670(17) 0.0625(6) Uani d 1 . . C
C4 0.2963(3) 0.1942(2) 0.6728(2) 0.0756(7) Uani d 1 . . C
H4 0.277087 0.206114 0.72198 0.091 Uiso calc 1 . . H
C5 0.2279(3) 0.1340(2) 0.6108(3) 0.0882(9) Uani d 1 . . C
C6 0.2539(3) 0.1175(2) 0.5381(2) 0.0852(8) Uani d 1 . . C
H6 0.208457 0.078182 0.495652 0.102 Uiso calc 1 . . H
C7 0.3483(3) 0.15944(18) 0.5269(2) 0.0724(7) Uani d 1 . . C
C8 0.4119(2) 0.21810(16) 0.59256(15) 0.0604(5) Uani d 1 . . C
C9 0.5069(2) 0.26447(15) 0.58325(15) 0.0583(5) Uani d 1 . . C
C10 0.5347(2) 0.25207(19) 0.50868(16) 0.0674(6) Uani d 1 . . C
C11 0.6263(3) 0.3017(2) 0.5021(2) 0.0784(7) Uani d 1 . . C
H11 0.647809 0.295493 0.453189 0.094 Uiso calc 1 . . H
C12 0.6841(3) 0.3589(2) 0.5668(2) 0.0799(8) Uani d 1 . . C
H12 0.744369 0.393326 0.562297 0.096 Uiso calc 1 . . H
C13 0.6523(2) 0.3655(2) 0.63956(19) 0.0719(7) Uani d 1 . . C
H13 0.694293 0.403432 0.684857 0.086 Uiso calc 1 . . H
C14 0.3811(4) 0.1477(2) 0.4524(2) 0.0867(9) Uani d 1 . . C
H14 0.339438 0.108327 0.408497 0.104 Uiso calc 1 . . H
C15 0.4704(3) 0.1918(2) 0.4441(2) 0.0845(8) Uani d 1 . . C
H15 0.490327 0.182548 0.394833 0.101 Uiso calc 1 . . H
O3 0.601254 0.904564 0.763354 0.188 Uani d 0.5 A -1 O
H3 0.583265 0.859163 0.734964 0.283 Uiso d 0.5 B -1 H
O4 0.566827 0.991221 0.876462 0.512 Uani d 0.5 A -1 O
H4A 0.624343 0.966955 0.872012 0.767 Uiso d 0.5 C -1 H
C16 0.509768 0.964413 0.729239 0.183 Uani d 0.5 A -1 C
H16A 0.436214 0.932906 0.701916 0.22 Uiso d 0.5 D -1 H
H16B 0.522937 0.997607 0.683028 0.22 Uiso d 0.5 E -1 H
C17 0.496477 1.025421 0.794867 0.248 Uani d 0.5 A -1 C
H17A 0.52313 1.083027 0.786986 0.298 Uiso d 0.5 F -1 H
H17B 0.414683 1.02877 0.789514 0.298 Uiso d 0.5 G -1 H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_656 2.0844(18) ?
Co1 O1 . 2.0844(18) ?
Co1 N2 . 2.115(2) ?
Co1 N2 2_656 2.115(2) ?
Co1 N1 2_656 2.135(2) ?
Co1 N1 . 2.135(2) ?
Cl1 C2 . 1.737(3) ?
O1 C1 . 1.263(3) ?
O2 C3 . 1.226(3) ?
N1 C4 . 1.322(4) ?
N1 C8 . 1.365(3) ?
N2 C13 . 1.326(3) ?
N2 C9 . 1.359(3) ?
C1 C2 . 1.377(3) ?
C1 C1 2_656 1.534(4) ?
C2 C3 . 1.418(4) ?
C3 C3 2_656 1.546(6) ?
C4 C5 . 1.409(5) ?
C4 H4 . 0.94 ?
C5 C6 . 1.371(5) ?
C6 C7 . 1.404(5) ?
C6 H6 . 0.94 ?
C7 C8 . 1.407(4) ?
C7 C14 . 1.436(5) ?
C8 C9 . 1.432(4) ?
C9 C10 . 1.402(3) ?
C10 C11 . 1.404(4) ?
C10 C15 . 1.416(5) ?
C11 C12 . 1.366(5) ?
C11 H11 . 0.94 ?
C12 C13 . 1.393(4) ?
C12 H12 . 0.94 ?
C13 H13 . 0.94 ?
C14 C15 . 1.346(6) ?
C14 H14 . 0.94 ?
C15 H15 . 0.94 ?
O3 C16 . 1.40796(3) ?
O3 H3 . 0.829987(16) ?
O4 C17 . 1.40141(4) ?
O4 H4A . 0.830013(16) ?
C16 C17 . 1.49020(2) ?
C16 H16A . 0.98002(2) ?
C16 H16B . 0.97999(2) ?
C17 H17A . 0.98002(3) ?
C17 H17B . 0.97998(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 78.32(9) 2_656 . ?
O1 Co1 N2 92.87(8) 2_656 . ?
O1 Co1 N2 91.81(8) . . ?
O1 Co1 N2 91.81(8) 2_656 2_656 ?
O1 Co1 N2 92.87(8) . 2_656 ?
N2 Co1 N2 173.97(11) . 2_656 ?
O1 Co1 N1 167.58(7) 2_656 2_656 ?
O1 Co1 N1 94.42(8) . 2_656 ?
N2 Co1 N1 97.46(8) . 2_656 ?
N2 Co1 N1 78.38(8) 2_656 2_656 ?
O1 Co1 N1 94.42(8) 2_656 . ?
O1 Co1 N1 167.57(7) . . ?
N2 Co1 N1 78.38(8) . . ?
N2 Co1 N1 97.46(8) 2_656 . ?
N1 Co1 N1 94.41(12) 2_656 . ?
C1 O1 Co1 115.00(14) . . ?
C4 N1 C8 118.0(2) . . ?
C4 N1 Co1 129.12(19) . . ?
C8 N1 Co1 112.86(16) . . ?
C13 N2 C9 118.1(2) . . ?
C13 N2 Co1 127.99(19) . . ?
C9 N2 Co1 113.91(16) . . ?
O1 C1 C2 125.3(2) . . ?
O1 C1 C1 115.73(13) . 2_656 ?
C2 C1 C1 118.99(14) . 2_656 ?
C1 C2 C3 122.8(2) . . ?
C1 C2 Cl1 119.08(19) . . ?
C3 C2 Cl1 118.10(19) . . ?
O2 C3 C2 124.7(3) . . ?
O2 C3 C3 117.53(19) . 2_656 ?
C2 C3 C3 117.72(15) . 2_656 ?
N1 C4 C5 123.0(3) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 118.8(3) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C14 124.2(3) . . ?
C8 C7 C14 118.8(3) . . ?
N1 C8 C7 123.1(2) . . ?
N1 C8 C9 117.6(2) . . ?
C7 C8 C9 119.3(2) . . ?
N2 C9 C10 122.7(2) . . ?
N2 C9 C8 117.3(2) . . ?
C10 C9 C8 120.0(2) . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C15 119.6(3) . . ?
C11 C10 C15 123.3(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 123.2(3) . . ?
N2 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C7 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C7 C14 H14 119.3 . . ?
C14 C15 C10 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C16 O3 H3 109.470(2) . . ?
C17 O4 H4A 109.473(2) . . ?
O3 C16 C17 114.930(2) . . ?
O3 C16 H16A 108.536(3) . . ?
C17 C16 H16A 108.535(2) . . ?
O3 C16 H16B 108.5360(10) . . ?
C17 C16 H16B 108.536(3) . . ?
H16A C16 H16B 107.531(2) . . ?
O4 C17 C16 104.675(2) . . ?
O4 C17 H17A 110.8140(10) . . ?
C16 C17 H17A 110.8130(10) . . ?
O4 C17 H17B 110.818(3) . . ?
C16 C17 H17B 110.8150(10) . . ?
H17A C17 H17B 108.8770(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -174.67(18) . . . . ?
Co1 O1 C1 C1 4.1(3) . . . 2_656 ?
O1 C1 C2 C3 -178.0(2) . . . . ?
C1 C1 C2 C3 3.2(4) 2_656 . . . ?
O1 C1 C2 Cl1 2.4(3) . . . . ?
C1 C1 C2 Cl1 -176.41(19) 2_656 . . . ?
C1 C2 C3 O2 -176.3(2) . . . . ?
Cl1 C2 C3 O2 3.3(4) . . . . ?
C1 C2 C3 C3 5.4(4) . . . 2_656 ?
Cl1 C2 C3 C3 -175.0(2) . . . 2_656 ?
C8 N1 C4 C5 1.2(5) . . . . ?
Co1 N1 C4 C5 179.6(3) . . . . ?
N1 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C5 C6 C7 C14 -178.9(3) . . . . ?
C4 N1 C8 C7 -0.9(4) . . . . ?
Co1 N1 C8 C7 -179.5(2) . . . . ?
C4 N1 C8 C9 177.9(2) . . . . ?
Co1 N1 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 N1 0.5(4) . . . . ?
C14 C7 C8 N1 178.9(3) . . . . ?
C6 C7 C8 C9 -178.2(3) . . . . ?
C14 C7 C8 C9 0.2(4) . . . . ?
C13 N2 C9 C10 0.1(4) . . . . ?
Co1 N2 C9 C10 178.23(19) . . . . ?
C13 N2 C9 C8 -178.7(2) . . . . ?
Co1 N2 C9 C8 -0.5(3) . . . . ?
N1 C8 C9 N2 0.9(3) . . . . ?
C7 C8 C9 N2 179.7(2) . . . . ?
N1 C8 C9 C10 -177.9(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
N2 C9 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
N2 C9 C10 C15 179.5(3) . . . . ?
C8 C9 C10 C15 -1.8(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C15 C10 C11 C12 179.7(3) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C9 N2 C13 C12 1.5(4) . . . . ?
Co1 N2 C13 C12 -176.3(2) . . . . ?
C11 C12 C13 N2 -2.3(5) . . . . ?
C6 C7 C14 C15 177.9(3) . . . . ?
C8 C7 C14 C15 -0.4(5) . . . . ?
C7 C14 C15 C10 -0.4(6) . . . . ?
C9 C10 C15 C14 1.5(5) . . . . ?
C11 C10 C15 C14 -178.1(3) . . . . ?
O3 C16 C17 O4 -12.3390(10) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cophenca_etoh_rt_abs
_database_code_depnum_ccdc_archive 'CCDC 2493721'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;

_audit_creation_date             2025-06-30T13:44:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C30 H16 Cl2 Co N4 O4, C2 H6 O'
_chemical_formula_sum            'C32 H22 Cl2 Co N4 O5'
_chemical_formula_weight         672.37

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.3227(2)
_cell_length_b                   15.5712(2)
_cell_length_c                   16.4092(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.845(2)
_cell_angle_gamma                90
_cell_volume                     2922.50(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6800
_cell_measurement_theta_min      4.792
_cell_measurement_theta_max      77.91
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    6.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            11552
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_theta_min         4.797
_diffrn_reflns_theta_max         79.42
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             3084
_reflns_number_gt                2758
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1253
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         3084
_refine_ls_number_parameters     213
_refine_ls_number_restraints     16
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+0.5057P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5 0.67231(3) 0.75 0.04889(16) Uani d 1 . . Co
Cl1 0.23113(5) 0.41845(4) 0.62716(4) 0.0729(2) Uani d 1 . . Cl
O1 0.39180(13) 0.56846(10) 0.69228(9) 0.0566(4) Uani d 1 . . O
O2 0.3837(2) 0.26812(12) 0.70678(13) 0.0786(5) Uani d 1 . . O
N1 0.38632(17) 0.76546(12) 0.66510(12) 0.0560(4) Uani d 1 . . N
N2 0.56565(17) 0.67941(11) 0.64796(12) 0.0542(4) Uani d 1 . . N
C1 0.43642(17) 0.49565(13) 0.71811(11) 0.0482(4) Uani d 1 . . C
C2 0.37821(19) 0.41816(14) 0.69463(13) 0.0542(5) Uani d 1 . . C
C3 0.4334(2) 0.33836(14) 0.72320(14) 0.0571(5) Uani d 1 . . C
C4 0.2967(2) 0.80641(19) 0.67311(18) 0.0690(6) Uani d 1 . . C
H4 0.27821 0.795439 0.722134 0.083 Uiso calc 1 . . H
C5 0.2287(3) 0.8656(2) 0.6108(2) 0.0837(8) Uani d 1 . . C
H5 0.166424 0.893123 0.618846 0.1 Uiso calc 1 . . H
C6 0.2541(3) 0.88268(19) 0.53794(19) 0.0802(7) Uani d 1 . . C
H6 0.209483 0.921944 0.496221 0.096 Uiso calc 1 . . H
C7 0.3477(3) 0.84061(16) 0.52705(17) 0.0673(6) Uani d 1 . . C
C8 0.41188(19) 0.78193(14) 0.59251(13) 0.0542(5) Uani d 1 . . C
C9 0.50701(19) 0.73571(14) 0.58343(12) 0.0532(4) Uani d 1 . . C
C10 0.5351(2) 0.74794(17) 0.50870(14) 0.0622(5) Uani d 1 . . C
C11 0.6267(2) 0.6986(2) 0.50237(17) 0.0723(6) Uani d 1 . . C
H11 0.648186 0.704786 0.454037 0.087 Uiso calc 1 . . H
C12 0.6840(2) 0.6418(2) 0.56673(18) 0.0758(7) Uani d 1 . . C
H12 0.743981 0.608196 0.562407 0.091 Uiso calc 1 . . H
C13 0.6518(2) 0.63456(18) 0.63960(16) 0.0663(6) Uani d 1 . . C
H13 0.692845 0.596509 0.68408 0.08 Uiso calc 1 . . H
C14 0.3804(3) 0.8531(2) 0.45237(17) 0.0811(8) Uani d 1 . . C
H14 0.339458 0.892383 0.409219 0.097 Uiso calc 1 . . H
C15 0.4698(3) 0.8085(2) 0.44399(17) 0.0791(8) Uani d 1 . . C
H15 0.489065 0.817571 0.394982 0.095 Uiso calc 1 . . H
O3 0.4132(7) 0.0980(5) 0.7389(8) 0.184(4) Uani d 0.5 A -1 O
H3 0.432468 0.148453 0.749281 0.275 Uiso calc 0.5 A -1 H
C16 0.5092(15) 0.0495(7) 0.7291(8) 0.133(3) Uani d 0.5 A -1 C
H16A 0.493269 0.029391 0.669758 0.16 Uiso calc 0.5 A -1 H
H16B 0.584382 0.078173 0.753012 0.16 Uiso calc 0.5 A -1 H
C17 0.4919(19) -0.0138(8) 0.7855(11) 0.188(6) Uani d 0.5 A -1 C
H17A 0.547108 -0.059591 0.793524 0.282 Uiso calc 0.5 A -1 H
H17B 0.503149 0.011644 0.841398 0.282 Uiso calc 0.5 A -1 H
H17C 0.413919 -0.03613 0.759864 0.282 Uiso calc 0.5 A -1 H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_656 2.0856(16) ?
Co1 O1 . 2.0856(16) ?
Co1 N2 2_656 2.1161(18) ?
Co1 N2 . 2.1162(18) ?
Co1 N1 . 2.1342(18) ?
Co1 N1 2_656 2.1342(19) ?
Cl1 C2 . 1.737(2) ?
O1 C1 . 1.263(2) ?
O2 C3 . 1.233(3) ?
N1 C4 . 1.323(3) ?
N1 C8 . 1.365(3) ?
N2 C13 . 1.320(3) ?
N2 C9 . 1.357(3) ?
C1 C2 . 1.383(3) ?
C1 C1 2_656 1.527(4) ?
C2 C3 . 1.410(3) ?
C3 C3 2_656 1.548(5) ?
C4 C5 . 1.399(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.371(5) ?
C5 H5 . 0.93 ?
C6 C7 . 1.394(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.408(3) ?
C7 C14 . 1.439(4) ?
C8 C9 . 1.430(3) ?
C9 C10 . 1.406(3) ?
C10 C11 . 1.400(4) ?
C10 C15 . 1.424(4) ?
C11 C12 . 1.357(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.397(4) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 C15 . 1.351(5) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
O3 C16 . 1.463(15) ?
O3 H3 . 0.82 ?
C16 C17 . 1.422(11) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 78.33(8) 2_656 . ?
O1 Co1 N2 92.82(7) 2_656 2_656 ?
O1 Co1 N2 91.83(7) . 2_656 ?
O1 Co1 N2 91.83(7) 2_656 . ?
O1 Co1 N2 92.82(7) . . ?
N2 Co1 N2 174.01(10) 2_656 . ?
O1 Co1 N1 167.64(6) 2_656 . ?
O1 Co1 N1 94.42(7) . . ?
N2 Co1 N1 97.45(7) 2_656 . ?
N2 Co1 N1 78.42(7) . . ?
O1 Co1 N1 94.42(7) 2_656 2_656 ?
O1 Co1 N1 167.64(6) . 2_656 ?
N2 Co1 N1 78.42(7) 2_656 2_656 ?
N2 Co1 N1 97.45(7) . 2_656 ?
N1 Co1 N1 94.37(10) . 2_656 ?
C1 O1 Co1 114.76(13) . . ?
C4 N1 C8 117.9(2) . . ?
C4 N1 Co1 129.19(17) . . ?
C8 N1 Co1 112.89(14) . . ?
C13 N2 C9 118.4(2) . . ?
C13 N2 Co1 127.86(16) . . ?
C9 N2 Co1 113.68(15) . . ?
O1 C1 C2 125.03(18) . . ?
O1 C1 C1 115.97(11) . 2_656 ?
C2 C1 C1 118.99(12) . 2_656 ?
C1 C2 C3 122.7(2) . . ?
C1 C2 Cl1 119.03(16) . . ?
C3 C2 Cl1 118.27(17) . . ?
O2 C3 C2 124.8(2) . . ?
O2 C3 C3 117.33(16) . 2_656 ?
C2 C3 C3 117.85(13) . 2_656 ?
N1 C4 C5 122.7(3) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C14 123.6(2) . . ?
C8 C7 C14 118.8(3) . . ?
N1 C8 C7 122.8(2) . . ?
N1 C8 C9 117.42(18) . . ?
C7 C8 C9 119.8(2) . . ?
N2 C9 C10 122.4(2) . . ?
N2 C9 C8 117.59(18) . . ?
C10 C9 C8 120.0(2) . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C15 123.7(2) . . ?
C9 C10 C15 119.1(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 122.8(2) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C7 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C7 C14 H14 119.5 . . ?
C14 C15 C10 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C16 O3 H3 109.5 . . ?
C17 C16 O3 87.8(10) . . ?
C17 C16 H16A 114 . . ?
O3 C16 H16A 114 . . ?
C17 C16 H16B 114 . . ?
O3 C16 H16B 114 . . ?
H16A C16 H16B 111.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 174.42(16) . . . . ?
Co1 O1 C1 C1 -4.0(3) . . . 2_656 ?
O1 C1 C2 C3 177.9(2) . . . . ?
C1 C1 C2 C3 -3.8(3) 2_656 . . . ?
O1 C1 C2 Cl1 -2.1(3) . . . . ?
C1 C1 C2 Cl1 176.28(17) 2_656 . . . ?
C1 C2 C3 O2 176.9(2) . . . . ?
Cl1 C2 C3 O2 -3.1(3) . . . . ?
C1 C2 C3 C3 -5.0(4) . . . 2_656 ?
Cl1 C2 C3 C3 174.99(19) . . . 2_656 ?
C8 N1 C4 C5 -0.4(4) . . . . ?
Co1 N1 C4 C5 -179.1(2) . . . . ?
N1 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 C14 179.0(3) . . . . ?
C4 N1 C8 C7 0.5(3) . . . . ?
Co1 N1 C8 C7 179.40(18) . . . . ?
C4 N1 C8 C9 -178.4(2) . . . . ?
Co1 N1 C8 C9 0.5(2) . . . . ?
C6 C7 C8 N1 -0.3(4) . . . . ?
C14 C7 C8 N1 -179.4(2) . . . . ?
C6 C7 C8 C9 178.6(2) . . . . ?
C14 C7 C8 C9 -0.5(4) . . . . ?
C13 N2 C9 C10 -0.2(3) . . . . ?
Co1 N2 C9 C10 -178.19(17) . . . . ?
C13 N2 C9 C8 178.3(2) . . . . ?
Co1 N2 C9 C8 0.3(2) . . . . ?
N1 C8 C9 N2 -0.6(3) . . . . ?
C7 C8 C9 N2 -179.5(2) . . . . ?
N1 C8 C9 C10 177.99(19) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
N2 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C10 C11 -177.9(2) . . . . ?
N2 C9 C10 C15 -179.7(2) . . . . ?
C8 C9 C10 C15 1.8(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C15 C10 C11 C12 -179.5(3) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C9 N2 C13 C12 -0.9(4) . . . . ?
Co1 N2 C13 C12 176.8(2) . . . . ?
C11 C12 C13 N2 1.6(4) . . . . ?
C6 C7 C14 C15 -178.0(3) . . . . ?
C8 C7 C14 C15 1.1(4) . . . . ?
C7 C14 C15 C10 -0.2(5) . . . . ?
C11 C10 C15 C14 178.5(3) . . . . ?
C9 C10 C15 C14 -1.2(4) . . . . ?

